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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:44:14 UTC

Update Date

2022-03-07 02:55:45 UTC

HMDB ID

HMDB0038421

Secondary Accession Numbers

HMDB38421

Metabolite Identification

Common Name

2-Methylpropyl glucosinolate

Description

2-Methylpropyl glucosinolate belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. 2-Methylpropyl glucosinolate has been detected, but not quantified in, several different foods, such as brassicas, fats and oils, horseradishes (Armoracia rusticana), and horseradish trees (Moringa oleifera). This could make 2-methylpropyl glucosinolate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Methylpropyl glucosinolate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0038421
     RDKit          3D
2-Methylpropyl glucosinolate
 44 44  0  0  0  0  0  0  0  0999 V2000
   -4.8361   -1.9255    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025   -1.5065    0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4872   -2.6674    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116   -0.3280   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7440    0.2008   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915    1.4117    0.2474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254    2.2741    0.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696    3.3814   -0.6373 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.8095    4.7609   -0.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6664    3.2346   -0.7326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711    3.0123   -2.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784   -0.8423   -0.4565 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237   -0.1076   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913   -1.0666   -0.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921   -0.4752   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5056   -1.4503   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2691   -2.5891   -1.3851 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6126    0.7917   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725    0.9949    0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801    0.7384    1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752    1.9949    1.8069 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5047    0.3831    1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724    1.4908    1.5139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2706   -2.5042    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4067   -0.9949    0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8229   -2.5126   -0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3618   -1.2506    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0140   -3.5799    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411   -2.8396   -0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729   -2.5736    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3345   -0.6382   -1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8855    0.4487   -0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949    3.7087   -2.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458    0.7113   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822   -0.2912   -2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4557   -0.9644   -0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241   -1.6357    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010   -3.3713   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197    1.6964   -0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519    1.2638   -0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357   -0.0200    1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3127    2.6821    1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076   -0.4929    1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626    1.4472    2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
 11 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
M  END


  Mrv0541 05061310262D          

 23 23  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  2  0  0  0  0
 13  4  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 20  6  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22  7  1  0  0  0  0
 22 11  1  0  0  0  0
 23 17  1  0  0  0  0
 23 18  2  0  0  0  0
 23 19  2  0  0  0  0
 23 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038421

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H21NO9S2/c1-5(2)3-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(4-13)20-11/h5-6,8-11,13-16H,3-4H2,1-2H3,(H,17,18,19)/b12-7+

> <INCHI_KEY>
SKLKAEFXBVWMJP-KPKJPENVSA-N

> <FORMULA>
C11H21NO9S2

> <MOLECULAR_WEIGHT>
375.416

> <EXACT_MASS>
375.065772655

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
35.45721684418328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(E)-(3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxy}sulfonic acid

> <ALOGPS_LOGP>
-1.52

> <JCHEM_LOGP>
-2.562030798972925

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.447647936060743

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.5219376714786597

> <JCHEM_PKA_STRONGEST_BASIC>
-0.29771595944329865

> <JCHEM_POLAR_SURFACE_AREA>
166.10999999999999

> <JCHEM_REFRACTIVITY>
79.20159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(E)-(3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038421
     RDKit          3D
2-Methylpropyl glucosinolate
 44 44  0  0  0  0  0  0  0  0999 V2000
   -4.8361   -1.9255    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025   -1.5065    0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4872   -2.6674    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116   -0.3280   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7440    0.2008   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915    1.4117    0.2474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254    2.2741    0.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696    3.3814   -0.6373 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.8095    4.7609   -0.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6664    3.2346   -0.7326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711    3.0123   -2.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784   -0.8423   -0.4565 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237   -0.1076   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913   -1.0666   -0.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921   -0.4752   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5056   -1.4503   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2691   -2.5891   -1.3851 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6126    0.7917   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725    0.9949    0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801    0.7384    1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752    1.9949    1.8069 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5047    0.3831    1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724    1.4908    1.5139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2706   -2.5042    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4067   -0.9949    0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8229   -2.5126   -0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3618   -1.2506    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0140   -3.5799    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411   -2.8396   -0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729   -2.5736    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3345   -0.6382   -1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8855    0.4487   -0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949    3.7087   -2.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458    0.7113   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822   -0.2912   -2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4557   -0.9644   -0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241   -1.6357    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010   -3.3713   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197    1.6964   -0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519    1.2638   -0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357   -0.0200    1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3127    2.6821    1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076   -0.4929    1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626    1.4472    2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
 11 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.541  -6.930   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001  -8.470   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.461  -6.930   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   22  S   UNK     0       1.334  -2.310   0.000  0.00  0.00           S+0
HETATM   23  S   UNK     0       4.001  -6.930   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    5                                                            
CONECT    3    5    7                                                       
CONECT    4    6   13                                                       
CONECT    5    1    2    3                                                  
CONECT    6    4    8   20                                                  
CONECT    7    3   12   22                                                  
CONECT    8    6    9   14                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   20   22                                                  
CONECT   12    7   21                                                       
CONECT   13    4                                                            
CONECT   14    8                                                            
CONECT   15    9                                                            
CONECT   16   10                                                            
CONECT   17   23                                                            
CONECT   18   23                                                            
CONECT   19   23                                                            
CONECT   20    6   11                                                       
CONECT   21   12   23                                                       
CONECT   22    7   11                                                       
CONECT   23   17   18   19   21                                             
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0038421
HETATM    1  C1  UNL     1      -4.836  -1.926   0.325  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.403  -1.506   0.605  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.487  -2.667   0.357  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.112  -0.328  -0.282  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.744   0.201  -0.126  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.591   1.412   0.247  1.00  0.00           N  
HETATM    7  O1  UNL     1      -2.625   2.274   0.520  1.00  0.00           O  
HETATM    8  S1  UNL     1      -3.170   3.381  -0.637  1.00  0.00           S  
HETATM    9  O2  UNL     1      -2.810   4.761  -0.178  1.00  0.00           O  
HETATM   10  O3  UNL     1      -4.666   3.235  -0.733  1.00  0.00           O  
HETATM   11  O4  UNL     1      -2.471   3.012  -2.102  1.00  0.00           O  
HETATM   12  S2  UNL     1      -0.378  -0.842  -0.456  1.00  0.00           S  
HETATM   13  C6  UNL     1       1.224  -0.108  -0.238  1.00  0.00           C  
HETATM   14  O5  UNL     1       2.191  -1.067  -0.540  1.00  0.00           O  
HETATM   15  C7  UNL     1       3.392  -0.475  -0.915  1.00  0.00           C  
HETATM   16  C8  UNL     1       4.506  -1.450  -0.642  1.00  0.00           C  
HETATM   17  O6  UNL     1       4.269  -2.589  -1.385  1.00  0.00           O  
HETATM   18  C9  UNL     1       3.613   0.792  -0.148  1.00  0.00           C  
HETATM   19  O7  UNL     1       4.973   0.995   0.022  1.00  0.00           O  
HETATM   20  C10 UNL     1       2.980   0.738   1.227  1.00  0.00           C  
HETATM   21  O8  UNL     1       3.175   1.995   1.807  1.00  0.00           O  
HETATM   22  C11 UNL     1       1.505   0.383   1.157  1.00  0.00           C  
HETATM   23  O9  UNL     1       0.772   1.491   1.514  1.00  0.00           O  
HETATM   24  H1  UNL     1      -5.271  -2.504   1.164  1.00  0.00           H  
HETATM   25  H2  UNL     1      -5.407  -0.995   0.116  1.00  0.00           H  
HETATM   26  H3  UNL     1      -4.823  -2.513  -0.623  1.00  0.00           H  
HETATM   27  H4  UNL     1      -3.362  -1.251   1.683  1.00  0.00           H  
HETATM   28  H5  UNL     1      -3.014  -3.580   0.762  1.00  0.00           H  
HETATM   29  H6  UNL     1      -2.241  -2.840  -0.695  1.00  0.00           H  
HETATM   30  H7  UNL     1      -1.573  -2.574   0.987  1.00  0.00           H  
HETATM   31  H8  UNL     1      -3.335  -0.638  -1.328  1.00  0.00           H  
HETATM   32  H9  UNL     1      -3.886   0.449  -0.041  1.00  0.00           H  
HETATM   33  H10 UNL     1      -2.695   3.709  -2.766  1.00  0.00           H  
HETATM   34  H11 UNL     1       1.346   0.711  -0.991  1.00  0.00           H  
HETATM   35  H12 UNL     1       3.382  -0.291  -2.020  1.00  0.00           H  
HETATM   36  H13 UNL     1       5.456  -0.964  -0.984  1.00  0.00           H  
HETATM   37  H14 UNL     1       4.624  -1.636   0.440  1.00  0.00           H  
HETATM   38  H15 UNL     1       4.101  -3.371  -0.823  1.00  0.00           H  
HETATM   39  H16 UNL     1       3.220   1.696  -0.683  1.00  0.00           H  
HETATM   40  H17 UNL     1       5.352   1.264  -0.874  1.00  0.00           H  
HETATM   41  H18 UNL     1       3.536  -0.020   1.820  1.00  0.00           H  
HETATM   42  H19 UNL     1       3.313   2.682   1.100  1.00  0.00           H  
HETATM   43  H20 UNL     1       1.308  -0.493   1.840  1.00  0.00           H  
HETATM   44  H21 UNL     1       0.663   1.447   2.517  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    4   27
CONECT    3   28   29   30
CONECT    4    5   31   32
CONECT    5    6    6   12
CONECT    6    7
CONECT    7    8
CONECT    8    9    9   10   10
CONECT    8   11
CONECT   11   33
CONECT   12   13
CONECT   13   14   22   34
CONECT   14   15
CONECT   15   16   18   35
CONECT   16   17   36   37
CONECT   17   38
CONECT   18   19   20   39
CONECT   19   40
CONECT   20   21   22   41
CONECT   21   42
CONECT   22   23   43
CONECT   23   44
END

HMDB0038421
     RDKit          3D
2-Methylpropyl glucosinolate
 44 44  0  0  0  0  0  0  0  0999 V2000
   -4.8361   -1.9255    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025   -1.5065    0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4872   -2.6674    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116   -0.3280   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7440    0.2008   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915    1.4117    0.2474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254    2.2741    0.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696    3.3814   -0.6373 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.8095    4.7609   -0.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6664    3.2346   -0.7326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711    3.0123   -2.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784   -0.8423   -0.4565 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237   -0.1076   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913   -1.0666   -0.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921   -0.4752   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5056   -1.4503   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2691   -2.5891   -1.3851 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6126    0.7917   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725    0.9949    0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801    0.7384    1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752    1.9949    1.8069 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5047    0.3831    1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724    1.4908    1.5139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2706   -2.5042    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4067   -0.9949    0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8229   -2.5126   -0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3618   -1.2506    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0140   -3.5799    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411   -2.8396   -0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729   -2.5736    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3345   -0.6382   -1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8855    0.4487   -0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949    3.7087   -2.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458    0.7113   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822   -0.2912   -2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4557   -0.9644   -0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241   -1.6357    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010   -3.3713   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197    1.6964   -0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519    1.2638   -0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357   -0.0200    1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3127    2.6821    1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076   -0.4929    1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626    1.4472    2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
 11 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Methylpropyl glucosinolic acid	Generator
1-thio-b-D-Glucoside 1-[3-methyl-N-(sulfooxy)butanimidate], 9ci	HMDB
Isobutyl glucosinolate	HMDB
{[(e)-(3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxy}sulfonate	Generator
{[(e)-(3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}butylidene)amino]oxy}sulphonate	Generator
{[(e)-(3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}butylidene)amino]oxy}sulphonic acid	Generator

Chemical Formula

C₁₁H₂₁NO₉S₂

Average Molecular Weight

375.416

Monoisotopic Molecular Weight

375.065772655

IUPAC Name

{[(E)-(3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxy}sulfonic acid

Traditional Name

[(E)-(3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxysulfonic acid

CAS Registry Number

38226-91-4

SMILES

CC(C)C\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O

InChI Identifier

InChI=1S/C11H21NO9S2/c1-5(2)3-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(4-13)20-11/h5-6,8-11,13-16H,3-4H2,1-2H3,(H,17,18,19)/b12-7+

InChI Key

SKLKAEFXBVWMJP-KPKJPENVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Alkylglucosinolates

Alternative Parents

Substituents

Alkylglucosinolate
Glycosyl compound
S-glycosyl compound
Oxane
Monothioacetal
Organic sulfuric acid or derivatives
Secondary alcohol
Polyol
Oxacycle
Organoheterocyclic compound
Sulfenyl compound
Alcohol
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Organic oxide
Primary alcohol
Organic nitrogen compound
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038421)
Cytoplasm (HMDB: HMDB0038421)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038421)

Source

Exogenous

Exogenous (HMDB: HMDB0038421)

Food

Food (HMDB: HMDB0038421)

Herb and spice

Spice

Horseradish (FooDB: FOOD00018)

Vegetable

Other vegetable

Horseradish tree (FooDB: FOOD00379)

Brassica

Brassicas (FooDB: FOOD00857)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0038421)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038421)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	14.1 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-2.6	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	-3.5	ChemAxon
pKa (Strongest Basic)	-0.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	166.11 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	79.2 m³·mol⁻¹	ChemAxon
Polarizability	35.46 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	185.45	30932474
DeepCCS	[M-H]-	183.092	30932474
DeepCCS	[M-2H]-	215.978	30932474
DeepCCS	[M+Na]+	191.543	30932474
AllCCS	[M+H]+	180.5	32859911
AllCCS	[M+H-H2O]+	178.0	32859911
AllCCS	[M+NH4]+	182.8	32859911
AllCCS	[M+Na]+	183.5	32859911
AllCCS	[M-H]-	176.4	32859911
AllCCS	[M+Na-2H]-	176.9	32859911
AllCCS	[M+HCOO]-	177.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methylpropyl glucosinolate	CC(C)C\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O	4816.7	Standard polar	33892256
2-Methylpropyl glucosinolate	CC(C)C\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O	2289.0	Standard non polar	33892256
2-Methylpropyl glucosinolate	CC(C)C\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O	2961.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Methylpropyl glucosinolate,1TMS,isomer #1	CC(C)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2928.5	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,1TMS,isomer #2	CC(C)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2898.3	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,1TMS,isomer #3	CC(C)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2896.8	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,1TMS,isomer #4	CC(C)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2905.3	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,1TMS,isomer #5	CC(C)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O)C1O	2970.3	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,2TMS,isomer #1	CC(C)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2898.0	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,2TMS,isomer #10	CC(C)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2906.8	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,2TMS,isomer #2	CC(C)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2899.4	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,2TMS,isomer #3	CC(C)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2891.3	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,2TMS,isomer #4	CC(C)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2914.4	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,2TMS,isomer #5	CC(C)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2904.5	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,2TMS,isomer #6	CC(C)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2891.7	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,2TMS,isomer #7	CC(C)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2901.8	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,2TMS,isomer #8	CC(C)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2894.6	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,2TMS,isomer #9	CC(C)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2904.4	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,3TMS,isomer #1	CC(C)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2832.5	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,3TMS,isomer #10	CC(C)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2838.3	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,3TMS,isomer #2	CC(C)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2813.8	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,3TMS,isomer #3	CC(C)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2830.8	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,3TMS,isomer #4	CC(C)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2819.0	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,3TMS,isomer #5	CC(C)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2842.6	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,3TMS,isomer #6	CC(C)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2827.2	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,3TMS,isomer #7	CC(C)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2835.7	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,3TMS,isomer #8	CC(C)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2857.9	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,3TMS,isomer #9	CC(C)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2850.6	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,4TMS,isomer #1	CC(C)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2778.9	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,4TMS,isomer #2	CC(C)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2789.7	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,4TMS,isomer #3	CC(C)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2779.1	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,4TMS,isomer #4	CC(C)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2787.9	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,4TMS,isomer #5	CC(C)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2772.1	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,5TMS,isomer #1	CC(C)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2746.3	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,5TMS,isomer #1	CC(C)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3181.8	Standard non polar	33892256
2-Methylpropyl glucosinolate,1TBDMS,isomer #1	CC(C)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3155.7	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,1TBDMS,isomer #2	CC(C)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3137.1	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,1TBDMS,isomer #3	CC(C)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3139.5	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,1TBDMS,isomer #4	CC(C)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3144.2	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,1TBDMS,isomer #5	CC(C)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O)C1O	3201.4	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,2TBDMS,isomer #1	CC(C)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3277.0	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,2TBDMS,isomer #10	CC(C)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3319.1	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,2TBDMS,isomer #2	CC(C)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3307.6	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,2TBDMS,isomer #3	CC(C)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3271.7	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,2TBDMS,isomer #4	CC(C)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3319.2	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,2TBDMS,isomer #5	CC(C)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3316.2	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,2TBDMS,isomer #6	CC(C)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3293.7	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,2TBDMS,isomer #7	CC(C)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3321.8	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,2TBDMS,isomer #8	CC(C)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3299.3	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,2TBDMS,isomer #9	CC(C)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3324.1	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,3TBDMS,isomer #1	CC(C)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3457.3	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,3TBDMS,isomer #10	CC(C)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3443.4	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,3TBDMS,isomer #2	CC(C)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3413.8	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,3TBDMS,isomer #3	CC(C)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3441.4	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,3TBDMS,isomer #4	CC(C)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3434.3	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,3TBDMS,isomer #5	CC(C)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3463.2	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,3TBDMS,isomer #6	CC(C)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3431.9	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,3TBDMS,isomer #7	CC(C)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3418.2	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,3TBDMS,isomer #8	CC(C)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3457.8	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,3TBDMS,isomer #9	CC(C)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3441.1	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,4TBDMS,isomer #1	CC(C)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3565.4	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,4TBDMS,isomer #2	CC(C)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3632.7	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,4TBDMS,isomer #3	CC(C)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3612.5	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,4TBDMS,isomer #4	CC(C)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3617.6	Semi standard non polar	33892256
2-Methylpropyl glucosinolate,4TBDMS,isomer #5	CC(C)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3585.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylpropyl glucosinolate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0r6u-9515000000-128fcf5bc34b887da28f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylpropyl glucosinolate GC-MS (4 TMS) - 70eV, Positive	splash10-0002-5112139000-3927a9e246602f892c06	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylpropyl glucosinolate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylpropyl glucosinolate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl glucosinolate 10V, Positive-QTOF	splash10-0a6s-4749000000-3f9f8b3dc91507fd0bf8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl glucosinolate 20V, Positive-QTOF	splash10-03dj-4980000000-0759613b28825d0d5d97	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl glucosinolate 40V, Positive-QTOF	splash10-0a4i-9000000000-122d0feb387e50c5d1f8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl glucosinolate 10V, Negative-QTOF	splash10-03di-3491000000-9fe81422fd2af38f087b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl glucosinolate 20V, Negative-QTOF	splash10-01si-8910000000-0b4a39bc1ca8d860cee7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl glucosinolate 40V, Negative-QTOF	splash10-025c-4900000000-9c14485ae3201b185062	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl glucosinolate 10V, Positive-QTOF	splash10-004i-0009000000-4036c693dd94c0a4f6bf	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl glucosinolate 20V, Positive-QTOF	splash10-0kai-3933000000-84698faf01bd2c408da2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl glucosinolate 40V, Positive-QTOF	splash10-001i-9430000000-cb0cbec8a870b2c7018d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl glucosinolate 10V, Negative-QTOF	splash10-00di-0109000000-d775e574edeaa29d3548	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl glucosinolate 20V, Negative-QTOF	splash10-03dj-8894000000-8825b3d9f2b8f4024549	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl glucosinolate 40V, Negative-QTOF	splash10-0002-9710000000-7018a16230678f7e8b9b	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017779

KNApSAcK ID

C00007830

Chemspider ID

35014577

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752367

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-Methylpropyl glucosinolate (HMDB0038421)

MOL for HMDB0038421 (2-Methylpropyl glucosinolate)

3D MOL for HMDB0038421 (2-Methylpropyl glucosinolate)

3D SDF for HMDB0038421 (2-Methylpropyl glucosinolate)

3D-SDF for HMDB0038421 (2-Methylpropyl glucosinolate)

PDB for HMDB0038421 (2-Methylpropyl glucosinolate)

3D PDB for HMDB0038421 (2-Methylpropyl glucosinolate)

SMILES for HMDB0038421 (2-Methylpropyl glucosinolate)

INCHI for HMDB0038421 (2-Methylpropyl glucosinolate)

Structure for HMDB0038421 (2-Methylpropyl glucosinolate)

3D Structure for HMDB0038421 (2-Methylpropyl glucosinolate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra